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All results from a given calculation for H2OO (water oxide)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.033360
HF Energy0.033360
Nuclear repulsion energy45.186365
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at AM1
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3108 2964 15.85 441.34 0.10 0.19
2 A' 1720 1640 0.04 38.37 0.71 0.83
3 A' 1530 1458 11.35 40.12 0.73 0.84
4 A' 1234 1177 195.83 102.02 0.20 0.34
5 A" 2982 2843 9.81 346.09 0.75 0.86
6 A" 1512 1442 16.66 49.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6042.6 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5761.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at AM1
ABC
9.53527 1.12673 1.07516

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.063 -0.519 0.000
O2 0.063 0.735 0.000
H3 -0.501 -0.862 0.785
H4 -0.501 -0.862 -0.785

Atom - Atom Distances (Å)
  O1 O2 H3 H4
O11.25391.02591.0259
O21.25391.86701.8670
H31.02591.86701.5705
H41.02591.86701.5705

picture of water oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 H3 109.552 O2 O1 H4 109.552
H3 O1 H4 99.890
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability